[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone

C24H20F3N3O2S — CID 31759174

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H20F3N3O2S/c1-14-20(33-22(28-14)16-6-8-17(9-7-16)24(25,26)27)23(31)30-12-10-15(11-13-30)21-29-18-4-2-3-5-19(18)32-21/h2-9,15H,10-13H2,1H3
InChIKeyOMGAGCJPCVIPTB-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.30
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone (PubChem CID 31759174) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
PubChem CID31759174
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H20F3N3O2S/c1-14-20(33-22(28-14)16-6-8-17(9-7-16)24(25,26)27)23(31)30-12-10-15(11-13-30)21-29-18-4-2-3-5-19(18)32-21/h2-9,15H,10-13H2,1H3
InChIKeyOMGAGCJPCVIPTB-UHFFFAOYSA-N
XLogP6.30
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone (CID 31759174) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone?
The InChIKey is OMGAGCJPCVIPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-14-20(33-22(28-14)16-6-8-17(9-7-16)24(25,26)27)23(31)30-12-10-15(11-13-30)21-29-18-4-2-3-5-19(18)32-21/h2-9,15H,10-13H2,1H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone has a molecular weight of 471.50 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 31759174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).